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Henry's Law Constants

www.henrys-law.org

Rolf Sander

Atmospheric Chemistry Division

Max-Planck Institute for Chemistry
Mainz, Germany

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Henry's Law Constants

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When referring to the compilation of Henry's Law Constants, please cite this publication:

R. Sander: Compilation of Henry's law constants (version 4.0) for water as solvent, Atmos. Chem. Phys., 15, 4399-4981 (2015), doi:10.5194/acp-15-4399-2015

A new version is currently under peer review:

R. Sander: Compilation of Henry's law constants (version 5.0.0-rc.0) for water as solvent, doi:10.5194/egusphere-2023-1584

The database on this web page will be updated to version 5.0.0 when the peer review of the manuscript is completed.

Henry's Law Constants → Organic species with chlorine (Cl) → Polychlorinated biphenyls (PCBs) → 2,3,3',4,4',5'-hexachlorobiphenyl

FORMULA:C12H4Cl6
TRIVIAL NAME: PCB-157
CAS RN:69782-90-7
STRUCTURE
(FROM NIST):
InChIKey:YTWXDQVNPCIEOX-UHFFFAOYSA-N

Hscp d ln Hs cp / d (1/T) References Type Notes
[mol/(m3Pa)] [K]
6.0×10−2 Fang et al. (2006) M
3.4×10−2 16000 Bamford et al. (2002) M
2.3×10−3 5900 Paasivirta and Sinkkonen (2009) V
1.7×10−2 Shiu and Mackay (1986) V
3.0×10−1 Burkhard et al. (1985) V
1.9×10−1 Fang Lee (2007) Q 264)
2.0×10−1 Fang Lee (2007) Q 265)
6300 Kühne et al. (2005) Q
1.2×10−1 Dunnivant et al. (1992) Q
1.5×10−1 Sabljić and Güsten (1989) Q
5100 Kühne et al. (2005) ?

Data

The first column contains Henry's law solubility constant Hscp at the reference temperature of 298.15 K.
The second column contains the temperature dependence d ln Hs cp / d (1/T), also at the reference temperature.

References

  • Bamford, H. A., Poster, D. L., Huie, R. E., & Baker, J. E.: Using extrathermodynamic relationships to model the temperature dependence of Henry’s law constants of 209 PCB congeners, Environ. Sci. Technol., 36, 4395–4402, doi:10.1021/ES020599Y (2002).
  • Burkhard, L. P., Armstrong, D. E., & Andren, A. W.: Henry’s law constants for the polychlorinated biphenyls, Environ. Sci. Technol., 19, 590–596, doi:10.1021/ES00137A002 (1985).
  • Dunnivant, F. M., Elzerman, A. W., Jurs, P. C., & Hasan, M. N.: Quantitative structure-property relationships for aqueous solubilities and Henry’s law constants of polychlorinated biphenyls, Environ. Sci. Technol., 26, 1567–1573, doi:10.1021/ES00032A012 (1992).
  • Fang, F., Chu, S., & Hong, C.-S.: Air-water Henry’s law constants for PCB congeners: experimental determination and modeling of structure-property relationship, Anal. Chem., 78, 5412–5418, doi:10.1021/AC0604742 (2006).
  • Fang Lee, F.: Comprehensive analysis, Henry’s law constant determination, and photocatalytic degradation of polychlorinated biphenyls (PCBs) and/or other persistent organic pollutants (POPs), Ph.D. thesis, University at Albany, State University of New York, USA (2007).
  • Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
  • Paasivirta, J. & Sinkkonen, S. I.: Environmentally relevant properties of all 209 polychlorinated biphenyl congeners for modeling their fate in different natural and climatic conditions, J. Chem. Eng. Data, 54, 1189–1213, doi:10.1021/JE800501H (2009).
  • Sabljić, A. & Güsten, H.: Predicting Henry’s law constants for polychlorinated biphenyls, Chemosphere, 19, 1503–1511, doi:10.1016/0045-6535(89)90495-5 (1989).
  • Shiu, W. Y. & Mackay, D.: A critical review of aqueous solubilities, vapor pressures, Henry’s law constants, and octanol-water partition coefficients of the polychlorinated biphenyls, J. Phys. Chem. Ref. Data, 15, 911–929, doi:10.1063/1.555755 (1986).

Type

Table entries are sorted according to reliability of the data, listing the most reliable type first: L) literature review, M) measured, V) VP/AS = vapor pressure/aqueous solubility, R) recalculation, T) thermodynamical calculation, X) original paper not available, C) citation, Q) QSPR, E) estimate, ?) unknown, W) wrong. See Section 3.1 of Sander (2015) for further details.

Notes

264) Calculated with the principal component regression (PCR) method, see Fang Lee (2007) for details.
265) Calculated with the partial least-square regression (PLSR) method, see Fang Lee (2007) for details.

The numbers of the notes are the same as in Sander (2015). References cited in the notes can be found here.

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